16086382

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35

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1

2

5

10

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-3.8268

1.1115

-2.2437

4.1054

1.9775

1.0226

0.7431

-0.095

2.9277

0.2733

-1.4559

-1.1058

-1.965

0.5288

-1.9978

2.476

1.0154

1.1864

3.2717

2.4416

-1.562

4.6273

4.7306

1.3454

-0.1476

0.0396

-2.9008

-1.1763

-1.7774

-0.7917

-2.5347

1.8742

1.4289

0.623

1.8621

-0.197

0.8907

0.6021

-1.4723

0.772

-1.6265

-0.5115

-3.8216

2.9023

0.4133

2.3746

2.6149

-0.4222

0.9482

-2.5975

1.0482

1.3751

-4.5506

-4.0993

-3.8747

3.5144

3.5422

2.4805

0.2553

-0.0417

-0.2413

0.3986

-0.5264

-0.5822

-0.2953

-0.3441

0.6486

-0.0868

-0.1873

0.076

0.026

0.1802

0.7206

-1.4827

-1.551

0.1972

0.836

1.5686

0.245

-0.3901

1.2019

0.1863

-0.6351

1.1585

0.7994

0.3865

1.7071

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00F5756E00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

56.3379

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.769

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10967382 1 18337957921006365423

11680986 33 18192995907350847491

13140716 1 18049165758932204883

13380535 21 18121232990766059541

13380535 76 18334290968292067863

13538477 17 17899980731531133524

14178342 30 18337391522073165601

14614273 12 18260822683735235197

14648413 74 18050568439337525155

15042514 8 18120374517214628466

15490181 8 18261128364709438037

16945 1 18337121141202254007

193761 8 18193841444603779575

19591789 44 18338240362609583342

20028762 73 17696765728390712487

20344682 10 18340210790446170993

20510252 161 18343303703543791672

20511035 2 17911509909611743791

20645476 183 17389961271770338846

21501502 16 18193843643653376375

21650355 55 17907000035216567024

22344851 341 18269562645444515154

2334 1 18264775367780713047

23388829 49 18409439315174734223

23402539 116 18200023100722450991

23419403 2 16028928321121432753

2748010 2 18192155901805023775

305870 269 18339080367759586464

3071541 12 18051975814300011204

352729 6 18192159410503407478

43471831 8 18408038490074317202

54173680 148 17832707146813742590

589210 1 18194967344542205731

7364860 26 18196933266652891870

81228 2 17837773691941389562

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

297.92

4.87

3.59

0.75

0.93

2.25

-0.03

-1.78

-0.97

-0.47

-0.44

0.08

-0.17

-0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

616.7

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

177.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

8

9

7

5

6

4

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.11

10 0.08

11 0.08

12 -0.15

13 0.11

14 0.28

15 0.28

2 -0.36

21 0.15

22 0.36

23 0.36

3 -0.36

4 -0.99

5 0.11

6 0.11

7 -0.11

8 -0.11

9 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

4 5 6 7 8 rings

6 7 8 10 11 12 13 rings

15

1

1

0

0

0

0

0

1

1